5WDY

Crystal structure of WNK1 in complex with 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine (compound 6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-25
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	34.334, 62.267, 70.268
Unit cell angles	67.13, 77.42, 74.74

Refinement procedure

Resolution	32.843 - 2.458
R-factor	0.2305
Rwork	0.228
R-free	0.28530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.783
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.540
High resolution limit [Å]	2.450	5.280	2.450
Rmerge	0.061	0.029	0.433
Total number of observations	32987
Number of reflections	17795
<I/σ(I)>	12.5
Completeness [%]	96.2	98.3	86
Redundancy	1.9	1.9	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	co-crystallization of protein/compound complex, reservoir solution: 100 mM Bis-Tris, pH 6.5, 20-25% PEG3350, 150-300 mM magnesium formate